CID 9547511

(5z,7e)-(1s,3r)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol

Structural Information

Molecular Formula
C29H46F2O3
SMILES
CCC(CC)(C(CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)(F)F)O
InChI
InChI=1S/C29H46F2O3/c1-6-28(34,7-2)29(30,31)16-14-19(3)24-12-13-25-21(9-8-15-27(24,25)5)10-11-22-17-23(32)18-26(33)20(22)4/h10-11,19,23-26,32-34H,4,6-9,12-18H2,1-3,5H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey
OUCLWOMRWNRDCS-WURITPQDSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.3415 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.34878 223.0
[M+Na]+ 503.33072 222.9
[M-H]- 479.33422 220.6
[M+NH4]+ 498.37532 233.5
[M+K]+ 519.30466 215.3
[M+H-H2O]+ 463.33876 217.0
[M+HCOO]- 525.33970 222.7
[M+CH3COO]- 539.35535 234.9
[M+Na-2H]- 501.31617 214.5
[M]+ 480.34095 211.9
[M]- 480.34205 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.